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Screening compounds

Azatoxin

Also known as 1H,3H-Oxazolo(3',4':1,6)pyrido(3,4-b)indol-3-one, 5,6,11,11a-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R-cis)-, 1H,6H-3-One-5,4,11,11a-tetrahydro-5-(3,5-dimethoxy-4-hydroxyphenyl)oxazolo(3',4'-1,6)pyrido(3,4-b)indole, (5R-cis)-5,6,11,11a-Tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-oxazolo(3',4':1,6)pyrido(3,4-b)indol-3-one

CAS 129564-92-7Formula C21H20N2O5Molar mass 380.40 g/mol
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Azatoxin chemical structure, C21H20N2O5, CAS 129564-92-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
129564-92-7
Formula
C21H20N2O5
Molar mass
380.40 g/mol
HS code
293499
Category
Screening compounds

What is Azatoxin?

Plain description, key identifiers and synonyms

Azatoxin is a chemical substance with the molecular formula C21H20N2O5 and a molar mass of 380.40 g/mol. Its CAS registry number is 129564-92-7. The IUPAC name is (10R,15S)-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(10R,15S)-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one
CAS number
129564-92-7 CAS number cross-checked
Molecular formula
C21H20N2O5
UNII
BT2674SA3S
InChIKey
MIXLRUYCYZPSOQ-HXPMCKFVSA-N
InChI
InChI=1S/C21H20N2O5/c1-26-16-7-11(8-17(27-2)20(16)24)19-18-14(9-12-10-28-21(25)23(12)19)13-5-3-4-6-15(13)22-18/h3-8,12,19,22,24H,9-10H2,1-2H3/t12-,19+/m0/s1
Canonical SMILES
COc1cc(C2c3[nH]c4ccccc4c3CC3COC(=O)N32)cc(OC)c1O
Isomeric SMILES
COC1=CC(=CC(=C1O)OC)[C@@H]2C3=C(C[C@@H]4N2C(=O)OC4)C5=CC=CC=C5N3

Synonyms

  • 1H,3H-Oxazolo(3',4':1,6)pyrido(3,4-b)indol-3-one, 5,6,11,11a-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R-cis)-
  • 1H,6H-3-One-5,4,11,11a-tetrahydro-5-(3,5-dimethoxy-4-hydroxyphenyl)oxazolo(3',4'-1,6)pyrido(3,4-b)indole
  • (5R-cis)-5,6,11,11a-Tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-oxazolo(3',4':1,6)pyrido(3,4-b)indol-3-one
  • (5R,11aS)-5,6,11,11a-Tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one
  • (5R,11aS)-5-(4-Hydroxy-3,5-dimethoxyphenyl)-5,6,11,11a-tetrahydro-1H,3H-[1,3]oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one
  • 1H,3H-Oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one, 5,6,11,11a-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,11aS)-
  • 5-(4-Hydroxy-3,5-dimethoxyphenyl)-5,6,11,11a-tetrahydro-1H,3H-[1,3]oxazolo[3',4':1,6]pyrido[3,4-b]indol-3-one

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
380.40 g/molcalc.
Exact mass
380.1372 Dacalc.
LogP (octanol/water)
3.36calc.
Topological polar surface area
84.02 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
3calc.
Heavy atoms
28calc.
Rings
5calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.29calc.
Formal charge
0calc.
Stereocentres
2calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1OCC2Cc3c([nH]c4ccccc34)C(c3ccccc3)N12

O=C1OCC2Cc3c([nH]c4ccccc34)C(c3ccccc3)N12

5 rings, 23 atoms.

6 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Azatoxin suppliers

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Azatoxin price

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Uses and applications

What the substance is used for, by industry and function

Pharmacological actions

  • Topoisomerase II Inhibitors

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Azatoxin is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Azatoxin is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Azatoxin, based on the data on this page

What is Azatoxin?

Azatoxin is a chemical substance with the molecular formula C21H20N2O5 and a molar mass of 380.40 g/mol. Its CAS registry number is 129564-92-7. The IUPAC name is (10R,15S)-10-(4-hydroxy-3,5-dimethoxyphenyl)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one.

What is the CAS number of Azatoxin?

The CAS registry number of Azatoxin is 129564-92-7.

What is the molecular formula and weight of Azatoxin?

The molecular formula of Azatoxin is C21H20N2O5 and its molar mass is 380.40 g/mol.

What is Azatoxin used for?

Known uses and roles of Azatoxin include building blocks in research and laboratory, screening compounds in research and laboratory and topoisomerase ii inhibitors.

Is Azatoxin hazardous?

No GHS hazard classification for Azatoxin is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Azatoxin?

Azatoxin is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Azatoxin?

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What is the price of Azatoxin?

Suppliers quote Azatoxin on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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